3-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C22H25N3O4S — CID 46924699

IUPAC3-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOc1ccc2sc(N3CC45C=CC(O4)C(C(=O)NCCC(C)C)C5C3=O)nc2c1
InChIInChI=1S/C22H25N3O4S/c1-12(2)7-9-23-19(26)17-15-6-8-22(29-15)11-25(20(27)18(17)22)21-24-14-10-13(28-3)4-5-16(14)30-21/h4-6,8,10,12,15,17-18H,7,9,11H2,1-3H3,(H,23,26)
InChIKeyNPPRPFRBLXMZIG-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.75
Rot. Bonds6

About 3-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

3-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 46924699) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 3-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name3-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID46924699
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name3-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOc1ccc2sc(N3CC45C=CC(O4)C(C(=O)NCCC(C)C)C5C3=O)nc2c1
InChIInChI=1S/C22H25N3O4S/c1-12(2)7-9-23-19(26)17-15-6-8-22(29-15)11-25(20(27)18(17)22)21-24-14-10-13(28-3)4-5-16(14)30-21/h4-6,8,10,12,15,17-18H,7,9,11H2,1-3H3,(H,23,26)
InChIKeyNPPRPFRBLXMZIG-UHFFFAOYSA-N
XLogP2.75
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of 3-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 46924699) is 3-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for 3-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for 3-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is COc1ccc2sc(N3CC45C=CC(O4)C(C(=O)NCCC(C)C)C5C3=O)nc2c1.
What is the InChIKey of 3-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is NPPRPFRBLXMZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-12(2)7-9-23-19(26)17-15-6-8-22(29-15)11-25(20(27)18(17)22)21-24-14-10-13(28-3)4-5-16(14)30-21/h4-6,8,10,12,15,17-18H,7,9,11H2,1-3H3,(H,23,26).
What are the key properties of 3-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
3-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 46924699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).